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	hartrees
Energy at 0K	-253.439479
Energy at 298.15K
HF Energy	-253.439479
Nuclear repulsion energy	60.666593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3024	2907	32.07	128.19	0.00	0.00
2	A₁	1228	1180	1.74	110.28	0.14	0.24
3	A₁	605	581	43.29	18.72	0.13	0.23
4	A₁	277	266	18.24	24.84	0.21	0.35
5	E	3124	3004	19.98	124.13	0.75	0.86
5	E	3124	3004	19.98	124.12	0.75	0.86
6	E	1483	1426	3.28	4.55	0.75	0.86
6	E	1483	1426	3.28	4.55	0.75	0.86
7	E	666	641	100.32	2.55	0.75	0.86
7	E	666	641	100.33	2.55	0.75	0.86
8	E	103	99	26.28	0.07	0.75	0.86
8	E	103	99	26.28	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.228
Mg2	0.000	0.000	-1.161
Br3	0.000	0.000	1.262
H4	0.000	1.027	-3.619
H5	0.890	-0.514	-3.619
H6	-0.890	-0.514	-3.619

	C1	Mg2	Br3	H4	H5	H6
C1		2.0675	4.4898	1.0992	1.0992	1.0992
Mg2	2.0675		2.4223	2.6641	2.6641	2.6641
Br3	4.4898	2.4223		4.9873	4.9873	4.9873
H4	1.0992	2.6641	4.9873		1.7796	1.7796
H5	1.0992	2.6641	4.9873	1.7796		1.7796
H6	1.0992	2.6641	4.9873	1.7796	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.815
Mg2	C1	H5	110.815	Mg2	C1	H6	110.815
H4	C1	H5	108.094	H4	C1	H6	108.094
H5	C1	H6	108.094

All results from a given calculation for CH₃MgBr (Methyl Magnesium Bromide)

using model chemistry: B3LYP/SDD

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-1.127
2	Mg	0.839
3	Br	-0.436
4	H	0.241
5	H	0.241
6	H	0.241

	x	y	z	Total
	0.000	0.000	-3.265	3.265
CHELPG
AIM
ESP

<r²>	153.954
(<r²>)^1/2	12.408

All results from a given calculation for CH3MgBr (Methyl Magnesium Bromide)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CH₃MgBr (Methyl Magnesium Bromide)